Enhanced Hydrogen Bonding via Epoxide-Functionalization Restricts Mobility in Poly(ethylenimine) for CO2 Capture

Sichi Li; Marcos Calegari Andrade; Anthony Varni; Glory Russell-Parks; Wade Braunecker; Elwin Hunter-Sellars; Maxwell Marple; Simon Pang

doi:10.1039/D3CC02702C

Enhanced Hydrogen Bonding via Epoxide-Functionalization Restricts Mobility in Poly(ethylenimine) for CO2 Capture

Sichi Li
, Marcos Calegari Andrade
, Anthony Varni
, Glory Russell-Parks
, Wade Braunecker
, Elwin Hunter-Sellars
, Maxwell Marple
, Simon Pang

Chemistry and Nanoscience

Research output: Contribution to journal › Article › peer-review

12 Scopus Citations

Abstract

Free energy sampling, deep potential molecular dynamics, and characterizations provide insights into the impact of epoxide-functionalization on the hydrogen bonding and mobility of poly(ethylenimine), a promising CO2 sorbent. These findings rationalize the anti-degradation effects of epoxide functionalization and open up new avenues for designing more durable CO2 sorbents.

Original language	American English
Pages (from-to)	10737-10740
Number of pages	4
Journal	Chemical Communications
Volume	59
Issue number	72
DOIs	https://doi.org/10.1039/D3CC02702C
State	Published - 2023

NLR Publication Number

NREL/JA-5900-86412

Keywords

carbon capture
CO2 sorbents
epoxide functionalization
free energy sampling
hydrogen bonding
mobility
molecular dynamics

Access to Document

10.1039/D3CC02702C

https://www.nrel.gov/docs/fy23osti/86412.pdf

Cite this

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title = "Enhanced Hydrogen Bonding via Epoxide-Functionalization Restricts Mobility in Poly(ethylenimine) for CO2 Capture",

abstract = "Free energy sampling, deep potential molecular dynamics, and characterizations provide insights into the impact of epoxide-functionalization on the hydrogen bonding and mobility of poly(ethylenimine), a promising CO2 sorbent. These findings rationalize the anti-degradation effects of epoxide functionalization and open up new avenues for designing more durable CO2 sorbents.",

keywords = "carbon capture, CO2 sorbents, epoxide functionalization, free energy sampling, hydrogen bonding, mobility, molecular dynamics",

author = "Sichi Li and \{Calegari Andrade\}, Marcos and Anthony Varni and Glory Russell-Parks and Wade Braunecker and Elwin Hunter-Sellars and Maxwell Marple and Simon Pang",

year = "2023",

doi = "10.1039/D3CC02702C",

language = "American English",

volume = "59",

pages = "10737--10740",

journal = "Chemical Communications",

issn = "1359-7345",

publisher = "Royal Society of Chemistry",

number = "72",

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TY - JOUR

T1 - Enhanced Hydrogen Bonding via Epoxide-Functionalization Restricts Mobility in Poly(ethylenimine) for CO2 Capture

AU - Li, Sichi

AU - Calegari Andrade, Marcos

AU - Varni, Anthony

AU - Russell-Parks, Glory

AU - Braunecker, Wade

AU - Hunter-Sellars, Elwin

AU - Marple, Maxwell

AU - Pang, Simon

PY - 2023

Y1 - 2023

N2 - Free energy sampling, deep potential molecular dynamics, and characterizations provide insights into the impact of epoxide-functionalization on the hydrogen bonding and mobility of poly(ethylenimine), a promising CO2 sorbent. These findings rationalize the anti-degradation effects of epoxide functionalization and open up new avenues for designing more durable CO2 sorbents.

AB - Free energy sampling, deep potential molecular dynamics, and characterizations provide insights into the impact of epoxide-functionalization on the hydrogen bonding and mobility of poly(ethylenimine), a promising CO2 sorbent. These findings rationalize the anti-degradation effects of epoxide functionalization and open up new avenues for designing more durable CO2 sorbents.

KW - carbon capture

KW - CO2 sorbents

KW - epoxide functionalization

KW - free energy sampling

KW - hydrogen bonding

KW - mobility

KW - molecular dynamics

UR - https://www.scopus.com/pages/publications/2-s2.0-85168600078

U2 - 10.1039/D3CC02702C

DO - 10.1039/D3CC02702C

M3 - Article

SN - 1359-7345

VL - 59

SP - 10737

EP - 10740

JO - Chemical Communications

JF - Chemical Communications

IS - 72

ER -

Enhanced Hydrogen Bonding via Epoxide-Functionalization Restricts Mobility in Poly(ethylenimine) for CO2 Capture

Abstract

NLR Publication Number

Keywords

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